4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile

CAS
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CAS
95461-20-4
Size
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Purity
96%
Price
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Catalog Number

ACM95461204

Product Name

4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile

Structure

Structure

CAS

95461-20-4

Category

Heterocyclic Organic Compound

Synonyms

4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, ST081180, 95461-20-4, 4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile, ZINC04783736, AC1NS8LK, SCHEMBL15920403, FYOOHGLNAJIWQU-UHFFFAOYSA-N, MolPort-002-743-508, STK735160, AKOS003237257, MCULE-2639023237, AJ-52269, AK121532, W-7111, 1-Benzothiophene-3-carbonitrile, 4,5,6,7-tetrahydro-, A4077/0173758

IUPAC Name

4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Molecular Weight

163.239460 [g/mol]

Molecular Formula

C9H9NS

Canonical SMILES

C1CCC2=C(C1)C(=CS2)C#N

InChI Key

FYOOHGLNAJIWQU-UHFFFAOYSA-N

Boiling Point

303ºC at 760 mmHg

Flash Point

137.1ºC

Density

1.19g/cm³

Exact Mass

163.04600

H-Bond Acceptor

2

H-Bond Donor

0

MSDS

COA

Spec Sheet

Download Spec Sheet

What is the molecular formula of 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile?

The molecular formula is C9H9NS.

When was 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile created?

It was created on November 30, 2005.

What is the IUPAC name of 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the InChI of 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile?

The InChI is InChI=1S/C9H9NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h6H,1-4H2.

What is the InChIKey of 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is FYOOHGLNAJIWQU-UHFFFAOYSA-N.

What is the canonical SMILES of 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES is C1CCC2=C(C1)C(=CS2)C#N.

What is the molecular weight of 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile?

The molecular weight is 163.24 g/mol.

What is the XLogP3-AA value of 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile?

The XLogP3-AA value is 2.5.

How many hydrogen bond donor counts does 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile have?

It has 0 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile have?

It has 2 hydrogen bond acceptor counts.

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